Geometry & MOs

Info

ID:	47187
PubChem CID:	10530524
Reduced:	O2Br3N3H12C18 (1)
Stoich.:	A2B3C3D12E18 (1)
Weight, g/mol:	542.22569
ΔH_f, kcal/mol:	29.51
Dipole, Da:	6.42
IP(EA), eV:	-8.95(-1.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6S,6aR,9R,10aR)-9-(hydroxymethyl)-6-(3-iodopropyl)-6-methyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol

Drug info:

PubChemData

Smile

C1CN=C2C3=C(C(=O)C4=C2C5(CCN4)C=C(C(=O)C(=C5)Br)Br)NC(=C31)Br

DOS

IR

Vibrations